Optimisation under edf2 dft


#1

How to specify optimization with edf2 under dft ?


#2

optimize("edf2")

Was there something unclear in the documentation on DFT or OPTKING?


#3
memory 1024 mb

molecule mol {
0 1
O 0.00000000 0.00000000 0.00000000
H 0.76267900 0.54827500 -0.07127200
H -0.26308000 0.05126400 0.90306000

}

set scf_type df
set basis 6-31G(d)
set reference rks


mol.update_geometry()
mol.symmetrize(1e-3)

e, wfn = optimize('edf2', return_wfn=True)
e, wfn = frequencies('edf2', return_wfn=True)
oeprop(wfn, "MULLIKEN_CHARGES")
mol.print_out()
print_variables()

I used this file but seems not working


#4

It runs just fine for me, though I am using a more recent version of Psi.

Can you post the error message you’re getting and the first ten lines of the output file?


#5

Thanks you very much it’s an old release so probably edf2 is not implemented. I have installed new release through conda and it works fine. Is there any peer reviewed paper citing psi4 ?


#6

If you want to cite Psi4, we have instructions here.